REMARK Name = BDB045039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.462 3.033 1.279 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.459 2.201 0.373 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -0.631 1.355 0.166 0.00 0.00 -0.295 N ATOM 4 C LIG 1 -1.825 1.580 0.983 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -3.075 0.905 0.403 0.00 0.00 +0.127 C ATOM 6 N LIG 1 -2.878 -0.530 0.149 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -3.881 -1.490 0.240 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -3.655 -2.696 0.301 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.493 -0.995 0.051 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -0.555 0.066 -0.541 0.00 0.00 +0.127 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.293 -1.050 0.265 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -6.111 -1.490 1.313 0.00 0.00 +0.062 A ATOM 13 C LIG 1 -7.426 -1.079 1.302 0.00 0.00 +0.167 A ATOM 14 O LIG 1 -8.363 -1.392 2.236 0.00 0.00 -0.453 OA ATOM 15 C LIG 1 -9.519 -0.714 1.702 0.00 0.00 +0.466 C ATOM 16 O LIG 1 -9.248 0.006 0.481 0.00 0.00 -0.453 OA ATOM 17 C LIG 1 -7.931 -0.281 0.300 0.00 0.00 +0.166 A ATOM 18 C LIG 1 -7.153 0.147 -0.755 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -5.813 -0.251 -0.776 0.00 0.00 +0.017 A ENDBRANCH 7 11 BRANCH 2 20 ATOM 20 C LIG 1 1.624 2.076 -0.506 0.00 0.00 +0.044 A ATOM 21 C LIG 1 2.985 2.231 -0.069 0.00 0.00 +0.024 A ATOM 22 C LIG 1 3.909 2.071 -1.083 0.00 0.00 -0.004 A ATOM 23 S LIG 1 3.131 1.819 -2.588 0.00 0.00 -0.100 S ATOM 24 C LIG 1 1.581 1.895 -1.876 0.00 0.00 +0.058 A BRANCH 22 25 ATOM 25 C LIG 1 5.407 2.147 -0.999 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 6.040 0.803 -1.340 0.00 0.00 +0.074 A ATOM 27 C LIG 1 6.063 -0.293 -0.334 0.00 0.00 +0.011 A ATOM 28 C LIG 1 6.615 -1.509 -0.733 0.00 0.00 +0.050 A ATOM 29 C LIG 1 6.667 -2.595 0.150 0.00 0.00 +0.014 A ATOM 30 C LIG 1 6.167 -2.461 1.444 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.623 -1.245 1.853 0.00 0.00 +0.001 A ATOM 32 C LIG 1 7.159 -1.642 -2.094 0.00 0.00 +0.272 A ATOM 33 O LIG 1 7.647 -2.695 -2.488 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 7.094 -0.520 -2.881 0.00 0.00 -0.242 N ATOM 35 H LIG 1 7.459 -0.592 -3.826 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 5.572 -0.162 0.970 0.00 0.00 +0.010 A ATOM 37 N LIG 1 6.543 0.673 -2.534 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 2 20 TORSDOF 4